REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ee4_1_F DATA FIRST_RESID 323 DATA SEQUENCE KRVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 323 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 323 K C 0.000 176.600 176.600 -0.000 0.000 0.988 323 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 323 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 324 R N 1.300 121.800 120.500 -0.000 0.000 2.480 324 R HA 0.486 4.826 4.340 -0.000 0.000 0.306 324 R C -0.243 176.057 176.300 -0.000 0.000 0.958 324 R CA -0.953 55.147 56.100 -0.000 0.000 0.861 324 R CB 1.713 32.013 30.300 -0.000 0.000 1.171 324 R HN 0.441 8.711 8.270 -0.000 0.000 0.445 325 V N -1.008 118.906 119.914 -0.000 0.000 2.966 325 V HA 0.772 4.892 4.120 -0.000 0.000 0.317 325 V C 0.638 176.732 176.094 -0.000 0.000 1.070 325 V CA -1.032 61.268 62.300 -0.000 0.000 1.008 325 V CB 1.059 32.882 31.823 -0.000 0.000 1.070 325 V HN 0.801 8.991 8.190 -0.000 0.000 0.457 326 K N 0.000 120.400 120.400 -0.000 0.000 2.780 326 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 326 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 326 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 326 K HN 0.000 8.250 8.250 -0.000 0.000 0.543